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Compound Detail

CHEMBL4542050

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O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ncc(C3CC3)s2)=C1n1nn[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4542050
Phase Preclinical
Structure Type MOL
InChI Key JQJHRZJLIRYDBY-NRFANRHFSA-N
3
Targets
4
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

592.5
MW (Da)
4.51
ALogP
8
HBA
2
HBD
114.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19F7N6O3S
MW 592.50
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -0.82

Activity Summary

IC50 4 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase
CHEMBL2321630
 IC50 8.72 8.71 1.9 2
2-acylglycerol O-acyltransferase 2
CHEMBL2439944
 IC50 8.7 8.7 2.0 1
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase
CHEMBL2375203
 IC50 8.22 8.22 6.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.0 hr Macaca fascicularis
T1/2 2.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase IC50 = 1.9 nM 8.72 Inhibition of human MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substr... 37724542
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase IC50 = 2.0 nM 8.7 Inhibition of recombinant human MGAT2 29986142
2-acylglycerol O-acyltransferase 2 IC50 = 2.0 nM 8.7 MGAT LCMS Assay: The MGAT enzyme reactions were performed in Corning FALCON® 96-... -
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase IC50 = 6.0 nM 8.22 Inhibition of mouse MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substr... 37724542

Literature References

PubMed DOI Target Context # Activities
37724542 10.1021/acs.jmedchem.3c01147 ADMET 5
37724542 10.1021/acs.jmedchem.3c01147 Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase 2
29986142 10.1021/acs.jmedchem.8b00864 Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase 1

Data from ChEMBL 36 via Core Engine